3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C20H16N4O3S — CID 9395800

IUPAC3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O3S/c1-12-16(9-6-10-17(12)24(26)27)21-19(25)18-11-15-13(2)22-23(20(15)28-18)14-7-4-3-5-8-14/h3-11H,1-2H3,(H,21,25)
InChIKeyXFXCCXYUYFNFBS-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.86
Rot. Bonds4

About 3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 9395800) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID9395800
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O3S/c1-12-16(9-6-10-17(12)24(26)27)21-19(25)18-11-15-13(2)22-23(20(15)28-18)14-7-4-3-5-8-14/h3-11H,1-2H3,(H,21,25)
InChIKeyXFXCCXYUYFNFBS-UHFFFAOYSA-N
XLogP4.86
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 66819117
N-(2-ethylphenyl)-3-methyl-1-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 2006111
N-(2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 3350386
3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 46540625
3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 6869003
N-(2-amino-2-methylpropyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 119626981
N-(3-cyanophenyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2341628
N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 110878293
N-(5-acetamido-2-methoxyphenyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 42091924
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16575164
3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3134145

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 9395800) is 3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1c(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is XFXCCXYUYFNFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-12-16(9-6-10-17(12)24(26)27)21-19(25)18-11-15-13(2)22-23(20(15)28-18)14-7-4-3-5-8-14/h3-11H,1-2H3,(H,21,25).
What are the key properties of 3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 9395800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).